7-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carbaldehyde

C27H19NO4S — CID 129228252

IUPAC7-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carbaldehyde
SMILESCOc1ccc2c(Oc3ccc4cc(C=O)cnc4c3)c(C(=O)c3ccccc3C)sc2c1
InChIInChI=1S/C27H19NO4S/c1-16-5-3-4-6-21(16)25(30)27-26(22-10-9-19(31-2)13-24(22)33-27)32-20-8-7-18-11-17(15-29)14-28-23(18)12-20/h3-15H,1-2H3
InChIKeyIRJBROQSLIYHAI-UHFFFAOYSA-N
MW453.52 g/mol
LogP6.60
Rot. Bonds6

About 7-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carbaldehyde

7-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carbaldehyde (PubChem CID 129228252) has the molecular formula C27H19NO4S and a molecular weight of 453.52 g/mol. Its IUPAC name is 7-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carbaldehyde.

Molecular Properties

Compound Name7-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carbaldehyde
PubChem CID129228252
Molecular FormulaC27H19NO4S
Molecular Weight453.52 g/mol
Exact Mass453.10
IUPAC Name7-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carbaldehyde
SMILESCOc1ccc2c(Oc3ccc4cc(C=O)cnc4c3)c(C(=O)c3ccccc3C)sc2c1
InChIInChI=1S/C27H19NO4S/c1-16-5-3-4-6-21(16)25(30)27-26(22-10-9-19(31-2)13-24(22)33-27)32-20-8-7-18-11-17(15-29)14-28-23(18)12-20/h3-15H,1-2H3
InChIKeyIRJBROQSLIYHAI-UHFFFAOYSA-N
XLogP6.60
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carbaldehyde?
The IUPAC name of 7-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carbaldehyde (CID 129228252) is 7-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carbaldehyde.
What is the SMILES notation for 7-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carbaldehyde?
The canonical SMILES for 7-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carbaldehyde is COc1ccc2c(Oc3ccc4cc(C=O)cnc4c3)c(C(=O)c3ccccc3C)sc2c1.
What is the InChIKey of 7-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carbaldehyde?
The InChIKey is IRJBROQSLIYHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO4S/c1-16-5-3-4-6-21(16)25(30)27-26(22-10-9-19(31-2)13-24(22)33-27)32-20-8-7-18-11-17(15-29)14-28-23(18)12-20/h3-15H,1-2H3.
What are the key properties of 7-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carbaldehyde?
7-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carbaldehyde has a molecular weight of 453.52 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]quinoline-3-carbaldehyde is sourced from PubChem (CID 129228252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).